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	hartrees
Energy at 0K	-38.598369
Energy at 298.15K	-38.608644
Nuclear repulsion energy	117.613125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3450	3110	54.92
2	A'	3424	3086	13.14
3	A'	3351	3020	76.22
4	A'	3335	3007	20.35
5	A'	3307	2981	20.28
6	A'	3282	2958	108.87
7	A'	3210	2894	46.83
8	A'	3191	2876	70.13
9	A'	1877	1692	13.18
10	A'	1784	1608	7.03
11	A'	1653	1490	7.14
12	A'	1625	1465	3.61
13	A'	1607	1449	12.98
14	A'	1565	1410	3.94
15	A'	1533	1382	5.40
16	A'	1527	1376	3.59
17	A'	1451	1308	0.09
18	A'	1428	1287	8.22
19	A'	1277	1151	0.97
20	A'	1171	1056	4.65
21	A'	1139	1027	2.94
22	A'	1003	904	3.31
23	A'	859	774	2.64
24	A'	761	686	3.46
25	A'	451	407	0.73
26	A'	298	269	2.60
27	A'	205	185	0.26
28	A"	3305	2979	93.96
29	A"	3226	2908	47.47
30	A"	1646	1484	7.01
31	A"	1417	1278	0.98
32	A"	1220	1100	6.82
33	A"	1169	1053	18.13
34	A"	1148	1035	1.27
35	A"	1087	980	98.46
36	A"	930	838	10.49
37	A"	843	760	2.00
38	A"	703	633	46.84
39	A"	419	378	0.12
40	A"	334	301	0.07
41	A"	123	111	0.20
42	A"	70	63	0.31

Atom	x (Å)	y (Å)	z (Å)
H1	-2.061	1.291	0.000
C2	-1.234	0.590	0.000
H3	0.027	2.243	0.000
C4	0.000	1.162	0.000
H5	1.420	-0.540	0.000
C6	1.345	0.531	0.000
H7	3.455	0.800	0.000
H8	2.460	2.348	0.000
C9	2.481	1.267	0.000
H10	-2.370	-0.976	0.870
H11	-2.370	-0.976	-0.870
C12	-1.718	-0.859	0.000
H13	-1.211	-2.963	0.000
H14	-0.052	-1.981	-0.885
H15	-0.052	-1.981	0.885
C16	-0.686	-2.007	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0841	2.2948	2.0650	3.9329	3.4893	5.5376	4.6423	4.5425	2.4476	2.4476	2.1770	4.3386	3.9399	3.9399	3.5734
C2	1.0841		2.0787	1.3595	2.8841	2.5789	4.6932	4.0900	3.7762	2.1214	2.1214	1.5278	3.5539	2.9647	2.9647	2.6548
H3	2.2948	2.0787		1.0819	3.1124	2.1604	3.7193	2.4348	2.6414	4.1065	4.1065	3.5588	5.3518	4.3162	4.3162	4.3100
C4	2.0650	1.3595	1.0819		2.2162	1.4851	3.4738	2.7306	2.4837	3.3077	3.3077	2.6517	4.2991	3.2648	3.2648	3.2424
H5	3.9329	2.8841	3.1124	2.2162		1.0740	2.4370	3.0696	2.0962	3.9122	3.9122	3.1532	3.5765	2.2411	2.2411	2.5664
C6	3.4893	2.5789	2.1604	1.4851	1.0740		2.1273	2.1315	1.3542	4.1017	4.1017	3.3628	4.3293	3.0070	3.0070	3.2509
H7	5.5376	4.6932	3.7193	3.4738	2.4370	2.1273		1.8402	1.0797	6.1512	6.1512	5.4319	5.9945	4.5620	4.5620	5.0030
H8	4.6423	4.0900	2.4348	2.7306	3.0696	2.1315	1.8402		1.0810	5.9267	5.9267	5.2659	6.4561	5.0818	5.0818	5.3724
C9	4.5425	3.7762	2.6414	2.4837	2.0962	1.3542	1.0797	1.0810		5.4149	5.4149	4.7064	5.6152	4.2128	4.2128	4.5559
H10	2.4476	2.1214	4.1065	3.3077	3.9122	4.1017	6.1512	5.9267	5.4149		1.7391	1.0933	2.4596	3.0757	2.5264	2.1575
H11	2.4476	2.1214	4.1065	3.3077	3.9122	4.1017	6.1512	5.9267	5.4149	1.7391		1.0933	2.4596	2.5264	3.0757	2.1575
C12	2.1770	1.5278	3.5588	2.6517	3.1532	3.3628	5.4319	5.2659	4.7064	1.0933	1.0933		2.1649	2.1945	2.1945	1.5437
H13	4.3386	3.5539	5.3518	4.2991	3.5765	4.3293	5.9945	6.4561	5.6152	2.4596	2.4596	2.1649		1.7584	1.7584	1.0906
H14	3.9399	2.9647	4.3162	3.2648	2.2411	3.0070	4.5620	5.0818	4.2128	3.0757	2.5264	2.1945	1.7584		1.7693	1.0889
H15	3.9399	2.9647	4.3162	3.2648	2.2411	3.0070	4.5620	5.0818	4.2128	2.5264	3.0757	2.1945	1.7584	1.7693		1.0889
C16	3.5734	2.6548	4.3100	3.2424	2.5664	3.2509	5.0030	5.3724	4.5559	2.1575	2.1575	1.5437	1.0906	1.0889	1.0889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.893	H1	C2	C12	111.795
C2	C4	H3	116.276	C2	C4	C6	130.032
C2	C12	H10	106.895	C2	C12	H11	106.895
C2	C12	C16	119.615	H3	C4	C6	113.692
C4	C2	C12	133.312	C4	C6	H5	119.122
C4	C6	C9	121.961	H5	C6	C9	118.917
C6	C9	H7	121.452	C6	C9	H8	121.754
H7	C9	H8	116.793	H10	C12	H11	105.376
H10	C12	C16	108.592	H11	C12	C16	108.592
C12	C16	H13	109.321	C12	C16	H14	111.772
C12	C16	H15	111.772	H13	C16	H14	107.566
H13	C16	H15	107.566	H14	C16	H15	108.668

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)

using model chemistry: HF/CEP-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.177
2	C	-0.471
3	H	0.233
4	C	-0.226
5	H	0.257
6	C	0.179
7	H	0.174
8	H	0.175
9	C	-0.668
10	H	0.081
11	H	0.081
12	C	-0.002
13	H	0.134
14	H	0.096
15	H	0.096
16	C	-0.319

	x	y	z	Total
	-0.578	-0.496	0.000	0.761
CHELPG
AIM
ESP

	x	y	z
x	15.025	3.301	0.000
y	3.301	9.555	0.000
z	0.000	0.000	5.464

<r²>	180.801
(<r²>)^1/2	13.446

All results from a given calculation for C6H10 (1,3-Hexadiene, (Z)-)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)